Information card for entry 7111136

Structure parameters

• Formula: C B4 F6 O
• Calculated formula: C B4 F6 O
• SMILES: C(#[O])[B](B(F)F)(B(F)F)B(F)F
• Title of publication: Synthesis and structures of carbonyl adducts of the boranes B(BX2)3 (X = F, Cl)
• Authors of publication: Jeffery, John C.; Norman, Nicholas C.; Pardoe, Jennifer A. J.; Timms, Peter L.
• Journal of publication: Chemical Communications
• Year of publication: 2000
• Journal issue: 23
• Pages of publication: 2367
• a: 10.909 ± 0.003 Å
• b: 11.518 ± 0.003 Å
• c: 11.098 ± 0.003 Å
• α: 90°
• β: 90.548 ± 0.018°
• γ: 90°
• Cell volume: 1394.4 ± 0.6 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0993
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.0939
• Weighted residual factors for all reflections included in the refinement: 0.1102
• Goodness-of-fit parameter for all reflections included in the refinement: 0.831
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No